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Bergamottin

PubChem CID: 5471349

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Compound Synonyms Bergamottin, 7380-40-7, Bergamotine, Bergaptin, 5-Geranoxypsoralen, Bergamotin, 5-Geranyloxypsoralen, Bergomottin, 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one, UNII-JMU611YFRB, JMU611YFRB, CCRIS 8085, MFCD00017409, CHEMBL1078442, CHEBI:70476, DTXSID50897528, 7H-furo(3,2-g)(1)benzopyran-7-one, 4-(((2E)-3,7-dimethyl-2,6-octadien-1-yl)oxy)-, 4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one, 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-, 4-(((2E)-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one, 4-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-, 4-Geranyloxypsoralen, Bergamottin (Standard), BERGAMOTTIN [MI], SCHEMBL569529, SCHEMBL7183139, Bergamottin, analytical standard, HY-N2194R, DTXCID601326883, 482-46-2, HY-N2194, TNP00285, BDBM50310823, NSC710599, AKOS000277132, FB65517, NSC-710599, 5-Geranoxypsoralen, Bergamotine, Bergaptin, NCGC00017345-01, NCGC00161832-01, AC-34220, 1ST175219, B3943, CS-0019502, C22152, Q568006, (E)-4-(3,7-dimethylocta-2,6-dienyloxy)-7H-furo[3,2-g]chromen-7-one, 4-([(2E)-3,7-dimethyl-2,6-octadienyl]oxy)-7h-furo[3,2-g]chromen-7-one, (E)-4-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 48.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCC3CC2C1
Np Classifier Class Furocoumarins, Simple coumarins
Deep Smiles C/C=CCOccccoc5ccc9ccc=O)o6))))))))))))))))/CCC=CC)C
Heavy Atom Count 25.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2CC3CCOC3CC2O1
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 570.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P08684, P16473, Q9NUW8, P33261, P15917, P10635, P11712, O75164, P20813, P05181, P20815, P00178, P00176, P83916, P56817, O88397, O94956, P08183, Q13526, Q16678
Iupac Name 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT109, NPT210, NPT50, NPT213, NPT110, NPT212, NPT627, NPT241, NPT4023, NPT740, NPT1604
Xlogp 5.6
Gsk 4 400 Rule False
Molecular Formula C21H22O4
Scaffold Graph Node Bond Level O=c1ccc2cc3ccoc3cc2o1
Prediction Swissadme 1.0
Inchi Key DBMJZOMNXBSRED-OQLLNIDSSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2857142857142857
Logs -6.232
Rotatable Bond Count 6.0
Logd 4.502
Synonyms alpha bergamottin, bergamotin, bergamotine, bergamottin, bergamottin(5-geranyloxy psoralen)
Esol Class Moderately soluble
Functional Groups C/C=C(/C)C, CC=C(C)C, c=O, cOC, coc
Compound Name Bergamottin
Prediction Hob Swissadme 1.0
Exact Mass 338.152
Formal Charge 0.0
Monoisotopic Mass 338.152
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 338.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -4.4153986000000005
Inchi InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Smiles CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Coumarins

  • 1. Outgoing r'ship FOUND_IN to/from Actaea Dahurica (Plant) Rel Props:Reference:
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  • 9. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 31. Outgoing r'ship FOUND_IN to/from Aristolochia Littoralis (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Aristolochia Maxima (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Asarum Forbesii (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Castanopsis Hystrix (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Citrus Acida (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Citrus Aurantiifolia (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419
  • 39. Outgoing r'ship FOUND_IN to/from Citrus Bergamia (Plant) Rel Props:Reference:
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  • 55. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419
  • 56. Outgoing r'ship FOUND_IN to/from Citrus Limonia (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:ISBN:9788172360818
  • 59. Outgoing r'ship FOUND_IN to/from Citrus Mitis (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Citrus Natsudaidai (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Citrus Nobilis (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419
  • 63. Outgoing r'ship FOUND_IN to/from Citrus Pennivesiculata (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Citrus Pseudolimon (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Citrus Reshni (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Citrus Rugulosa (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419
  • 69. Outgoing r'ship FOUND_IN to/from Citrus Sudachii (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Citrus Tachibana (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Citrus Tamurana (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Citrus Tangemna (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Citrus Tangerina (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Citrus Tankan (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Citrus Trifoliata (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Citrus Unshiu (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Citrus Wilsonii (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Citrus X (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Citrus Yuko (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Cucurbita Maxima (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:ISBN:9788185042053
  • 82. Outgoing r'ship FOUND_IN to/from Drypetes Littoralis (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Ferulago Capillaries (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 84. Outgoing r'ship FOUND_IN to/from Ficus Maxima (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Genista Hystrix (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Gentiana Dahurica (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 88. Outgoing r'ship FOUND_IN to/from Griselinia Littoralis (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 90. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 91. Outgoing r'ship FOUND_IN to/from Heritiera Littoralis (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Hymenocallis Littoralis (Plant) Rel Props:Reference:
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  • 95. Outgoing r'ship FOUND_IN to/from Manilkara Littoralis (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Neonauclea Purpurea (Plant) Rel Props:Reference:ISBN:9788171360536
  • 97. Outgoing r'ship FOUND_IN to/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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